N-(3-acetamidophenyl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 719828
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H25N3O2S/c1-15(24)21-16-6-4-7-17(14-16)22-20(25)23-12-3-2-8-18(23)10-11-19-9-5-13-26-19/h4-7,9,13-14,18H,2-3,8,10-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: WGUBQGTUSWQRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamidophenyl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-acetamidophenyl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-[3-(acetylamino)phenyl]-2-[2-(2-thienyl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.072135
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8431907
• LogD (pH = 7.4): 3.8431897
• Log P: 3.8431907
• Molar Refractivity: 107.0788 cm^3
• Polarizability: 39.792534 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.51
• LOG S: -4.91
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5